3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one

C16H28O2 — CID 154166177

IUPAC3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
SMILESCCOC(C)(C)CCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C16H28O2/c1-5-18-16(3,4)10-6-7-13(2)11-14-8-9-15(17)12-14/h12-13H,5-11H2,1-4H3
InChIKeyXGMYCKPXSHLKHQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.29
Rot. Bonds8

About 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one

3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one (PubChem CID 154166177) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
PubChem CID154166177
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one
SMILESCCOC(C)(C)CCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C16H28O2/c1-5-18-16(3,4)10-6-7-13(2)11-14-8-9-15(17)12-14/h12-13H,5-11H2,1-4H3
InChIKeyXGMYCKPXSHLKHQ-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 10040623
CID 10040623
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
Leptodienone B
CID 25110933
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
Leptodienone A
CID 25110932
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
Lophodienone
CID 16099468
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
(6E,10E,14E)-2,6,10,15,19-pentamethyl-21-(3-methyloxiran-2-yl)henicosa-6,10,14-trien-5-one
CID 44306728

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one (CID 154166177) is 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one is CCOC(C)(C)CCCC(C)CC1=CC(=O)CC1.
What is the InChIKey of 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
The InChIKey is XGMYCKPXSHLKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-18-16(3,4)10-6-7-13(2)11-14-8-9-15(17)12-14/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one?
3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-2,6-dimethylheptyl)cyclopent-2-en-1-one is sourced from PubChem (CID 154166177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).